IBS-ZINC02127385

MMsINC code: MMs01791818

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: OC1(C(=O)COC(=O)C)C2(C(CC1O)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C
• InChI: InChI=1/C23H32O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-19,26,28H,4-9,11-12H2,1-3H3/t16-,17+,18+,19+,21+,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=155.235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -4.80664
• SlogP: 2.3524
• Reactive groups: 1

Topological Properties

• Globularity: 0.139393
• Sterimol/B1: 2.39999
• Sterimol/B2: 2.77561
• Sterimol/B3: 5.19465
• Sterimol/B4: 9.11162
• Sterimol/L: 16.6301

Surface and Volume Properties

• Accessible surface: 617.725
• Positive charged surface: 406.29
• Negative charged surface: 211.435
• Volume: 384
• Hydrophobic surface: 405.955
• Hydrophilic surface: 211.77

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1